Prospects for NMR Spectral Prediction on Fault-Tolerant Quantum Computers

Understand

Advanced atomic magnetometers have made it possible to acquire nuclear magnetic resonance spectra in zero to ultralow magnetic fields.

• This regime carries the benefit of compact, low-cost instrumentation with reduced spin relaxation effects and the ability to probe phenomena that are inaccessible in conventional high-field experiments.
• A tradeoff is that the resulting spectra must be interpreted using simulations that are taxing for classical computation.
• Working by example for small-molecule and protein spectroscopy, we demonstrate that these simulations are a promising target for fault-tolerant quantum computation.